1-(2-cyclohexylethyl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 678623
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(C(=O)c1nnn(c1)CCC1CCCCC1)C
• InChI: InChI=1S/C20H32N6O/c1-16-14-17(2)26(22-16)12-7-11-24(3)20(27)19-15-25(23-21-19)13-10-18-8-5-4-6-9-18/h14-15,18H,4-13H2,1-3H3
• InChIKey: OKNOJFDJAQSECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8023834
• LogD (pH = 7.4): 2.8054044
• Log P: 2.805443
• 摩尔折射率: 129.8402 cm^3
• 极化性: 40.32948 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.92
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 8